Information card for entry 7055101

Structure parameters

• Formula: C23 H23 N3 O
• Calculated formula: C23 H23 N3 O
• SMILES: O1N(C(N=C1N(C)C)(c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Zinc(ii)-mediated generation of 5-amino substituted 2,3-dihydro-1,2,4-oxadiazoles and their further ZnII-catalyzed and O2-involving transformations
• Authors of publication: Smirnov, Andrey S.; Yandanova, Ekaterina S.; Bokach, Nadezhda A.; Starova, Galina L.; Gurzhiy, Vladislav V.; Avdontceva, Margarita S.; Zolotarev, Andrey A.; Kukushkin, Vadim Yu.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9330
• a: 6.1591 ± 0.0005 Å
• b: 12.0853 ± 0.001 Å
• c: 12.7889 ± 0.0009 Å
• α: 101.637 ± 0.006°
• β: 93.38 ± 0.006°
• γ: 92.887 ± 0.007°
• Cell volume: 928.86 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No